4-chloro-3-(pyridin-3-ylmethylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide

C19H12ClF3N2OS — CID 130397502

IUPAC4-chloro-3-(pyridin-3-ylmethylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(SCc2cccnc2)c1
InChIInChI=1S/C19H12ClF3N2OS/c20-14-4-3-12(6-17(14)27-10-11-2-1-5-24-9-11)19(26)25-13-7-15(21)18(23)16(22)8-13/h1-9H,10H2,(H,25,26)
InChIKeyFUYPJQGWENEQJS-UHFFFAOYSA-N
MW408.83 g/mol
LogP5.70
Rot. Bonds5

About 4-chloro-3-(pyridin-3-ylmethylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-(pyridin-3-ylmethylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 130397502) has the molecular formula C19H12ClF3N2OS and a molecular weight of 408.83 g/mol. Its IUPAC name is 4-chloro-3-(pyridin-3-ylmethylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-(pyridin-3-ylmethylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID130397502
Molecular FormulaC19H12ClF3N2OS
Molecular Weight408.83 g/mol
Exact Mass408.03
IUPAC Name4-chloro-3-(pyridin-3-ylmethylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(SCc2cccnc2)c1
InChIInChI=1S/C19H12ClF3N2OS/c20-14-4-3-12(6-17(14)27-10-11-2-1-5-24-9-11)19(26)25-13-7-15(21)18(23)16(22)8-13/h1-9H,10H2,(H,25,26)
InChIKeyFUYPJQGWENEQJS-UHFFFAOYSA-N
XLogP5.70
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.83
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-benzylsulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
CID 145366762
4-chloro-3-propylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397494
N-[2-chloro-5-[[4-(pyridin-3-ylmethylsulfanyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 46669143
N-(4-chloro-3-fluorophenyl)pyridine-3-carboxamide
CID 47227911
4-chloro-3-hexan-3-ylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167246696
4-chloro-N-(3,4-difluorophenyl)-3-(methylaminomethylsulfanyl)benzamide
CID 167246710
4-chloro-3-(5-methylhexan-3-ylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide
CID 130424951
4-N-(3-chloro-4-fluorophenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 109047685
N-[4-amino-6-oxo-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 135886571
4-chloro-3-[(3S,5R)-3,5-dihydroxycyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397361
4-chloro-3-(pyridin-4-ylmethylsulfinyl)-N-(3,4,5-trifluorophenyl)benzamide
CID 130397510
9-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]fluorene-2-carboxamide
CID 24620063

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(pyridin-3-ylmethylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 4-chloro-3-(pyridin-3-ylmethylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide (CID 130397502) is 4-chloro-3-(pyridin-3-ylmethylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 4-chloro-3-(pyridin-3-ylmethylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 4-chloro-3-(pyridin-3-ylmethylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide is O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(SCc2cccnc2)c1.
What is the InChIKey of 4-chloro-3-(pyridin-3-ylmethylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is FUYPJQGWENEQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N2OS/c20-14-4-3-12(6-17(14)27-10-11-2-1-5-24-9-11)19(26)25-13-7-15(21)18(23)16(22)8-13/h1-9H,10H2,(H,25,26).
What are the key properties of 4-chloro-3-(pyridin-3-ylmethylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide?
4-chloro-3-(pyridin-3-ylmethylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 408.83 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(pyridin-3-ylmethylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 130397502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).